1-(2-ethoxyethyl)-2-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 599296
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(no1)C(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N5O4/c1-4-26-8-7-23-14-6-5-12(9-13(14)20-18(23)25)17(24)19-10-15-21-16(11(2)3)22-27-15/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: HCKZGWXZTIIGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-2-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7238655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2034562
• LogD (pH = 7.4): 2.2034543
• Log P: 2.2034562
• 摩尔折射率: 101.2594 cm^3
• 极化性: 36.745914 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -3.08
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8